Constrained DFT (CDFT) with plane wave?

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  • Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Binjiang,

Currently the constrained DFT capability is implemented in the Gaussian basis set DFT code only. I know of no plans to implement this in the planewave codes.

Best wishes, Huub.

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